1-({[2-(3,4-dimethylphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 854453
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(C1CCN(CC(=O)NCCc2cc(c(cc2)C)C)CC1)N
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H27N3O2/c1-13-3-4-15(11-14(13)2)5-8-20-17(22)12-21-9-6-16(7-10-21)18(19)23/h3-4,11,16H,5-10,12H2,1-2H3,(H2,19,23)(H,20,22)
• InChIKey: GDGZZWCFUYVJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(3,4-dimethylphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[2-(3,4-dimethylphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[2-(3,4-dimethylphenyl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.688756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.646552
• LogD (pH = 7.4): 1.0094688
• Log P: 1.3910314
• 摩尔折射率: 92.4457 cm^3
• 极化性: 35.484985 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.09
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6